N-[1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxopyrimidin-5-yl]acetamide

C20H15ClF3N3O2 — CID 134565996

IUPACN-[1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxopyrimidin-5-yl]acetamide
SMILESCC(=O)Nc1cn(Cc2ccccc2)c(-c2cccc(C(F)(F)F)c2Cl)nc1=O
InChIInChI=1S/C20H15ClF3N3O2/c1-12(28)25-16-11-27(10-13-6-3-2-4-7-13)18(26-19(16)29)14-8-5-9-15(17(14)21)20(22,23)24/h2-9,11H,10H2,1H3,(H,25,28)
InChIKeyFBKGBXGMDKYWEE-UHFFFAOYSA-N
MW421.81 g/mol
LogP4.59
Rot. Bonds4

About N-[1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxopyrimidin-5-yl]acetamide

N-[1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxopyrimidin-5-yl]acetamide (PubChem CID 134565996) has the molecular formula C20H15ClF3N3O2 and a molecular weight of 421.81 g/mol. Its IUPAC name is N-[1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxopyrimidin-5-yl]acetamide.

Molecular Properties

Compound NameN-[1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxopyrimidin-5-yl]acetamide
PubChem CID134565996
Molecular FormulaC20H15ClF3N3O2
Molecular Weight421.81 g/mol
Exact Mass421.08
IUPAC NameN-[1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxopyrimidin-5-yl]acetamide
SMILESCC(=O)Nc1cn(Cc2ccccc2)c(-c2cccc(C(F)(F)F)c2Cl)nc1=O
InChIInChI=1S/C20H15ClF3N3O2/c1-12(28)25-16-11-27(10-13-6-3-2-4-7-13)18(26-19(16)29)14-8-5-9-15(17(14)21)20(22,23)24/h2-9,11H,10H2,1H3,(H,25,28)
InChIKeyFBKGBXGMDKYWEE-UHFFFAOYSA-N
XLogP4.59
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.81
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-{[(2-Chlorophenyl)methyl]amino}-1-[(4-fluorophenyl)methyl]-1,2-dihydropyrazin-2-one
CID 46337610
2-[2-(3-chlorophenyl)-4-methyl-6-oxopyrimidin-1(6H)-yl]-N-cyclohexylacetamide
CID 49816614
N-[1-[2-(tert-butylamino)-2-oxoethyl]-2-(3-chlorophenyl)-6-oxopyrimidin-5-yl]-2,2,2-trifluoroacetamide
CID 58812525
2-(5-chloro-2-fluorophenyl)-5-(dimethylamino)-1H-pyrimidin-6-one
CID 60101328
5-Amino-2-[2-chloro-5-(trifluoromethyl)phenyl]-3-methyl-6-(trifluoromethyl)pyrimidin-4-one
CID 88115557
1-Benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-hydroxypyrimidin-4-one
CID 134565208
tert-butyl N-[1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxopyrimidin-5-yl]-N-methylcarbamate
CID 134565212
1-Benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxopyrimidine-5-carboxamide
CID 134565215
5-Amino-1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]pyrimidin-4-one
CID 134565218
1-Benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxopyrimidine-5-carbonitrile
CID 134565219
2-[2-Chloro-3-(trifluoromethyl)phenyl]-5-methyl-1-[(2-methylphenyl)methyl]pyrimidin-4-one
CID 134565303
2-[2-Chloro-3-(trifluoromethyl)phenyl]-5-fluoro-1-[(2-methylphenyl)methyl]pyrimidin-4-one
CID 134565304

Frequently Asked Questions

What is the IUPAC name of N-[1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxopyrimidin-5-yl]acetamide?
The IUPAC name of N-[1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxopyrimidin-5-yl]acetamide (CID 134565996) is N-[1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxopyrimidin-5-yl]acetamide.
What is the SMILES notation for N-[1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxopyrimidin-5-yl]acetamide?
The canonical SMILES for N-[1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxopyrimidin-5-yl]acetamide is CC(=O)Nc1cn(Cc2ccccc2)c(-c2cccc(C(F)(F)F)c2Cl)nc1=O.
What is the InChIKey of N-[1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxopyrimidin-5-yl]acetamide?
The InChIKey is FBKGBXGMDKYWEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF3N3O2/c1-12(28)25-16-11-27(10-13-6-3-2-4-7-13)18(26-19(16)29)14-8-5-9-15(17(14)21)20(22,23)24/h2-9,11H,10H2,1H3,(H,25,28).
What are the key properties of N-[1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxopyrimidin-5-yl]acetamide?
N-[1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxopyrimidin-5-yl]acetamide has a molecular weight of 421.81 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxopyrimidin-5-yl]acetamide is sourced from PubChem (CID 134565996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).